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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:19:14 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037078

Secondary Accession Numbers

HMDB37078

Metabolite Identification

Common Name

(Z)-Resveratrol 3-(3''-sulfoglucoside)

Description

(Z)-Resveratrol 3-(3''-sulfoglucoside) belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton (Z)-Resveratrol 3-(3''-sulfoglucoside) has been detected, but not quantified in, green vegetables. This could make (Z)-resveratrol 3-(3''-sulfoglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-Resveratrol 3-(3''-sulfoglucoside).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05061309332D          

 32 34  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
 30 16  1  0  0  0  0
 30 20  1  0  0  0  0
 31 19  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  2  0  0  0  0
 32 28  2  0  0  0  0
 32 31  1  0  0  0  0
M  END

HMDB0037078
     RDKit          3D
(Z)-Resveratrol 3-(3''-sulfoglucoside)
 54 56  0  0  0  0  0  0  0  0999 V2000
   -5.7101    3.6807   -0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511    2.2676   -0.9145 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.1991    2.0444   -2.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6976    2.1093   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968    1.1710   -0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611    0.5670   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   -0.9162   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9047   -1.1156   -1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -1.6953   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -2.3538    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -3.0701    1.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -0.8523    0.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -0.2450   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    0.2118    0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088   -0.1832    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -1.1392   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -1.4971   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -2.4719   -1.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -0.8890    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    0.0634    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.8027    2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    1.1381    2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    0.8817    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    0.6654    1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509    0.5516    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3408    0.6539   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2278    0.5457   -2.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269    0.8684   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.9799   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    0.4040    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    0.8980   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    1.9991   -0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7250    2.2532    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525    1.0101   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -1.2798   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3667   -0.9754   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -2.5044   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601   -1.5725    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -3.0432    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -3.9101    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0055   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.6250   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -3.4622   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -1.2692    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    1.1472    3.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    1.6944    3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    0.5798    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7799    0.3835    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    1.4099   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    0.9593   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    1.2031   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    1.1413    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    1.1144   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    1.6762    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 20 30  2  0
 13 31  1  0
 31 32  1  0
 31  6  1  0
 30 15  1  0
 29 23  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

  Mrv0541 05061309332D          

 32 34  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
 30 16  1  0  0  0  0
 30 20  1  0  0  0  0
 31 19  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  2  0  0  0  0
 32 28  2  0  0  0  0
 32 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037078

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(OS(O)(=O)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O11S/c21-10-16-17(24)19(31-32(26,27)28)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-

> <INCHI_KEY>
GRCHJRYXBWXDQI-UPHRSURJSA-N

> <FORMULA>
C20H22O11S

> <MOLECULAR_WEIGHT>
470.447

> <EXACT_MASS>
470.088282236

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.563152812404326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,5-dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-4-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.7198511449288773

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.10200338885618

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.08179961491049

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811412265837527

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
109.59169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,5-dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-4-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037078
     RDKit          3D
(Z)-Resveratrol 3-(3''-sulfoglucoside)
 54 56  0  0  0  0  0  0  0  0999 V2000
   -5.7101    3.6807   -0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511    2.2676   -0.9145 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.1991    2.0444   -2.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6976    2.1093   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968    1.1710   -0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611    0.5670   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   -0.9162   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9047   -1.1156   -1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -1.6953   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -2.3538    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -3.0701    1.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -0.8523    0.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -0.2450   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    0.2118    0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088   -0.1832    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -1.1392   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -1.4971   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -2.4719   -1.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -0.8890    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    0.0634    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.8027    2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    1.1381    2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    0.8817    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    0.6654    1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509    0.5516    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3408    0.6539   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2278    0.5457   -2.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269    0.8684   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.9799   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    0.4040    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    0.8980   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    1.9991   -0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7250    2.2532    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525    1.0101   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -1.2798   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3667   -0.9754   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -2.5044   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601   -1.5725    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -3.0432    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -3.9101    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0055   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.6250   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -3.4622   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -1.2692    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    1.1472    3.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    1.6944    3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    0.5798    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7799    0.3835    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    1.4099   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    0.9593   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    1.2031   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    1.1413    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    1.1144   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    1.6762    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 20 30  2  0
 13 31  1  0
 31 32  1  0
 31  6  1  0
 30 15  1  0
 29 23  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0       5.335   0.000   0.000  0.00  0.00           S+0
CONECT    1    2   11                                                       
CONECT    2    1   12                                                       
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7   12   14                                                       
CONECT    8   12   15                                                       
CONECT    9   14   15                                                       
CONECT   10   16   21                                                       
CONECT   11    1    3    4                                                  
CONECT   12    2    7    8                                                  
CONECT   13    5    6   22                                                  
CONECT   14    7    9   23                                                  
CONECT   15    8    9   29                                                  
CONECT   16   10   17   30                                                  
CONECT   17   16   19   24                                                  
CONECT   18   19   20   25                                                  
CONECT   19   17   18   31                                                  
CONECT   20   18   29   30                                                  
CONECT   21   10                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   32                                                            
CONECT   27   32                                                            
CONECT   28   32                                                            
CONECT   29   15   20                                                       
CONECT   30   16   20                                                       
CONECT   31   19   32                                                       
CONECT   32   26   27   28   31                                             
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0037078
HETATM    1  O1  UNL     1      -5.710   3.681  -0.652  1.00  0.00           O  
HETATM    2  S1  UNL     1      -6.151   2.268  -0.915  1.00  0.00           S  
HETATM    3  O2  UNL     1      -6.199   2.044  -2.400  1.00  0.00           O  
HETATM    4  O3  UNL     1      -7.698   2.109  -0.288  1.00  0.00           O  
HETATM    5  O4  UNL     1      -5.097   1.171  -0.218  1.00  0.00           O  
HETATM    6  C1  UNL     1      -4.261   0.567  -1.175  1.00  0.00           C  
HETATM    7  C2  UNL     1      -4.530  -0.916  -1.277  1.00  0.00           C  
HETATM    8  O5  UNL     1      -5.905  -1.116  -1.213  1.00  0.00           O  
HETATM    9  C3  UNL     1      -3.822  -1.695  -0.193  1.00  0.00           C  
HETATM   10  C4  UNL     1      -4.796  -2.354   0.764  1.00  0.00           C  
HETATM   11  O6  UNL     1      -4.015  -3.070   1.685  1.00  0.00           O  
HETATM   12  O7  UNL     1      -2.999  -0.852   0.576  1.00  0.00           O  
HETATM   13  C5  UNL     1      -2.052  -0.245  -0.287  1.00  0.00           C  
HETATM   14  O8  UNL     1      -1.026   0.212   0.512  1.00  0.00           O  
HETATM   15  C6  UNL     1       0.309  -0.183   0.497  1.00  0.00           C  
HETATM   16  C7  UNL     1       0.766  -1.139  -0.382  1.00  0.00           C  
HETATM   17  C8  UNL     1       2.100  -1.497  -0.357  1.00  0.00           C  
HETATM   18  O9  UNL     1       2.582  -2.472  -1.248  1.00  0.00           O  
HETATM   19  C9  UNL     1       2.960  -0.889   0.553  1.00  0.00           C  
HETATM   20  C10 UNL     1       2.556   0.063   1.440  1.00  0.00           C  
HETATM   21  C11 UNL     1       3.394   0.803   2.353  1.00  0.00           C  
HETATM   22  C12 UNL     1       4.642   1.138   2.206  1.00  0.00           C  
HETATM   23  C13 UNL     1       5.489   0.882   1.086  1.00  0.00           C  
HETATM   24  C14 UNL     1       6.830   0.665   1.335  1.00  0.00           C  
HETATM   25  C15 UNL     1       7.751   0.552   0.314  1.00  0.00           C  
HETATM   26  C16 UNL     1       7.341   0.654  -0.992  1.00  0.00           C  
HETATM   27  O10 UNL     1       8.228   0.546  -2.061  1.00  0.00           O  
HETATM   28  C17 UNL     1       6.027   0.868  -1.270  1.00  0.00           C  
HETATM   29  C18 UNL     1       5.120   0.980  -0.214  1.00  0.00           C  
HETATM   30  C19 UNL     1       1.207   0.404   1.394  1.00  0.00           C  
HETATM   31  C20 UNL     1      -2.823   0.898  -0.941  1.00  0.00           C  
HETATM   32  O11 UNL     1      -2.732   1.999  -0.095  1.00  0.00           O  
HETATM   33  H1  UNL     1      -7.725   2.253   0.675  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.553   1.010  -2.161  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.188  -1.280  -2.264  1.00  0.00           H  
HETATM   36  H4  UNL     1      -6.367  -0.975  -2.068  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.176  -2.504  -0.597  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.360  -1.573   1.326  1.00  0.00           H  
HETATM   39  H7  UNL     1      -5.482  -3.043   0.233  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.756  -3.910   1.197  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.786  -1.006  -1.016  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.099  -1.625  -1.103  1.00  0.00           H  
HETATM   43  H11 UNL     1       2.589  -3.462  -1.007  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.981  -1.269   0.536  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.941   1.147   3.325  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.059   1.694   3.094  1.00  0.00           H  
HETATM   47  H15 UNL     1       7.186   0.580   2.367  1.00  0.00           H  
HETATM   48  H16 UNL     1       8.780   0.383   0.531  1.00  0.00           H  
HETATM   49  H17 UNL     1       8.652   1.410  -2.376  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.634   0.959  -2.273  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.105   1.203  -0.481  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.852   1.141   2.072  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.279   1.114  -1.902  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.692   1.676   0.828  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   33
CONECT    5    6
CONECT    6    7   31   34
CONECT    7    8    9   35
CONECT    8   36
CONECT    9   10   12   37
CONECT   10   11   38   39
CONECT   11   40
CONECT   12   13
CONECT   13   14   31   41
CONECT   14   15
CONECT   15   16   16   30
CONECT   16   17   42
CONECT   17   18   19   19
CONECT   18   43
CONECT   19   20   44
CONECT   20   21   30   30
CONECT   21   22   22   45
CONECT   22   23   46
CONECT   23   24   24   29
CONECT   24   25   47
CONECT   25   26   26   48
CONECT   26   27   28
CONECT   27   49
CONECT   28   29   29   50
CONECT   29   51
CONECT   30   52
CONECT   31   32   53
CONECT   32   54
END

HMDB0037078
     RDKit          3D
(Z)-Resveratrol 3-(3''-sulfoglucoside)
 54 56  0  0  0  0  0  0  0  0999 V2000
   -5.7101    3.6807   -0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511    2.2676   -0.9145 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.1991    2.0444   -2.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6976    2.1093   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968    1.1710   -0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611    0.5670   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   -0.9162   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9047   -1.1156   -1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -1.6953   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -2.3538    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -3.0701    1.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -0.8523    0.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -0.2450   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    0.2118    0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088   -0.1832    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -1.1392   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -1.4971   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -2.4719   -1.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -0.8890    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    0.0634    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.8027    2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    1.1381    2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    0.8817    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    0.6654    1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509    0.5516    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3408    0.6539   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2278    0.5457   -2.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269    0.8684   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.9799   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    0.4040    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    0.8980   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    1.9991   -0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7250    2.2532    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525    1.0101   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -1.2798   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3667   -0.9754   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -2.5044   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601   -1.5725    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -3.0432    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -3.9101    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0055   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.6250   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -3.4622   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -1.2692    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    1.1472    3.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    1.6944    3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    0.5798    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7799    0.3835    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    1.4099   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    0.9593   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    1.2031   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    1.1413    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    1.1144   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    1.6762    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 20 30  2  0
 13 31  1  0
 31 32  1  0
 31  6  1  0
 30 15  1  0
 29 23  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(Z)-Resveratrol 3-(3''-sulphoglucoside)	Generator
(3,5-Dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-4-yl)oxidanesulfonate	Generator
(3,5-Dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-4-yl)oxidanesulphonate	Generator
(3,5-Dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-4-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₂₂O₁₁S

Average Molecular Weight

470.447

Monoisotopic Molecular Weight

470.088282236

IUPAC Name

(3,5-dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-4-yl)oxidanesulfonic acid

Traditional Name

(3,5-dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-4-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(OS(O)(=O)=O)C1O

InChI Identifier

InChI=1S/C20H22O11S/c21-10-16-17(24)19(31-32(26,27)28)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-

InChI Key

GRCHJRYXBWXDQI-UPHRSURJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organooxygen compound
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037078)
Cytoplasm (HMDB: HMDB0037078)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037078)

Source

Exogenous

Exogenous (HMDB: HMDB0037078)

Food

Food (HMDB: HMDB0037078)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0037078)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037078)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.04 g/L	ALOGPS
logP	0.13	ALOGPS
logP	-0.72	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.59 m³·mol⁻¹	ChemAxon
Polarizability	44.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.682	30932474
DeepCCS	[M-H]-	208.287	30932474
DeepCCS	[M-2H]-	241.17	30932474
DeepCCS	[M+Na]+	216.602	30932474
AllCCS	[M+H]+	206.8	32859911
AllCCS	[M+H-H2O]+	204.6	32859911
AllCCS	[M+NH4]+	208.8	32859911
AllCCS	[M+Na]+	209.4	32859911
AllCCS	[M-H]-	199.8	32859911
AllCCS	[M+Na-2H]-	200.5	32859911
AllCCS	[M+HCOO]-	201.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-Resveratrol 3-(3''-sulfoglucoside)	OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(OS(O)(=O)=O)C1O	7767.0	Standard polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside)	OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(OS(O)(=O)=O)C1O	3999.0	Standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside)	OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(OS(O)(=O)=O)C1O	4509.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-Resveratrol 3-(3''-sulfoglucoside),1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(OS(=O)(=O)O)C1O	4332.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(OS(=O)(=O)O)C3O)=C2)C=C1	4340.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(O)C(OS(=O)(=O)O)C2O)=C1	4321.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C(O)C1OS(=O)(=O)O	4312.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C1OS(=O)(=O)O	4301.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),1TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)OC1C(O)C(CO)OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C1O	4333.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(OS(=O)(=O)O)C1O	4304.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(OS(=O)(=O)O)C2O)=C1	4282.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TMS,isomer #11	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(O)C(OS(=O)(=O)O)C2O[Si](C)(C)C)=C1	4286.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(O)C(OS(=O)(=O)O[Si](C)(C)C)C2O)=C1	4296.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C)C1OS(=O)(=O)O	4288.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C(O)C1OS(=O)(=O)O[Si](C)(C)C	4298.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C1OS(=O)(=O)O[Si](C)(C)C	4290.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O)C(OS(=O)(=O)O)C1O	4303.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C)C(OS(=O)(=O)O)C1O	4307.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(OS(=O)(=O)O)C1O[Si](C)(C)C	4322.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(OS(=O)(=O)O[Si](C)(C)C)C1O	4320.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(O)C(OS(=O)(=O)O)C3O)=CC(O[Si](C)(C)C)=C2)C=C1	4302.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(O[Si](C)(C)C)C(OS(=O)(=O)O)C3O)=C2)C=C1	4286.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(OS(=O)(=O)O)C3O[Si](C)(C)C)=C2)C=C1	4295.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(OS(=O)(=O)O[Si](C)(C)C)C3O)=C2)C=C1	4302.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(OS(=O)(=O)O)C1O	4241.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(OS(=O)(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4243.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(OS(=O)(=O)O)C3O)=CC(O[Si](C)(C)C)=C2)C=C1	4245.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(O)C(OS(=O)(=O)O)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	4259.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(O)C(OS(=O)(=O)O[Si](C)(C)C)C3O)=CC(O[Si](C)(C)C)=C2)C=C1	4244.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(O[Si](C)(C)C)C(OS(=O)(=O)O)C3O[Si](C)(C)C)=C2)C=C1	4263.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C3O)=C2)C=C1	4229.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(OS(=O)(=O)O[Si](C)(C)C)C3O[Si](C)(C)C)=C2)C=C1	4247.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #17	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(OS(=O)(=O)O)C2O[Si](C)(C)C)=C1	4238.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #18	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C2O)=C1	4209.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #19	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(O)C(OS(=O)(=O)O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4224.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OS(=O)(=O)O)C1O	4234.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C)C1OS(=O)(=O)O[Si](C)(C)C	4238.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(OS(=O)(=O)O)C1O[Si](C)(C)C	4227.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(OS(=O)(=O)O[Si](C)(C)C)C1O	4209.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C(OS(=O)(=O)O)C1O	4258.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O)C(OS(=O)(=O)O)C1O[Si](C)(C)C	4246.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O)C(OS(=O)(=O)O[Si](C)(C)C)C1O	4231.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C)C(OS(=O)(=O)O)C1O[Si](C)(C)C	4274.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C1O	4250.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OS(=O)(=O)O)C1O	4176.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4204.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(OS(=O)(=O)O)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	4173.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C3O)=CC(O[Si](C)(C)C)=C2)C=C1	4157.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(O)C(OS(=O)(=O)O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	4165.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C3O[Si](C)(C)C)=C2)C=C1	4169.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),4TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4147.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(OS(=O)(=O)O)C1O[Si](C)(C)C	4176.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(OS(=O)(=O)O[Si](C)(C)C)C1O	4151.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OS(=O)(=O)O)C1O[Si](C)(C)C	4172.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C1O	4141.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(OS(=O)(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4138.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C(OS(=O)(=O)O)C1O[Si](C)(C)C	4196.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C1O	4171.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O)C(OS(=O)(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4168.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OS(=O)(=O)O)C1O[Si](C)(C)C	4149.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C1O	4132.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(OS(=O)(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4136.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4106.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4140.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	4127.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(OS(=O)(=O)O)C1O	4601.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(OS(=O)(=O)O)C3O)=C2)C=C1	4617.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(O)C(OS(=O)(=O)O)C2O)=C1	4597.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C(O)C1OS(=O)(=O)O	4589.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C1OS(=O)(=O)O	4583.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(O)C(CO)OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C1O	4588.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OS(=O)(=O)O)C1O	4787.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)C2O)=C1	4766.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(O)C(OS(=O)(=O)O)C2O[Si](C)(C)C(C)(C)C)=C1	4776.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2O)=C1	4761.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C1OS(=O)(=O)O	4748.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C(O)C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4762.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4749.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)C(O)C(OS(=O)(=O)O)C1O	4790.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)C1O	4772.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(OS(=O)(=O)O)C1O[Si](C)(C)C(C)(C)C	4772.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O	4769.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(O)C(OS(=O)(=O)O)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4827.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)C3O)=C2)C=C1	4777.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(OS(=O)(=O)O)C3O[Si](C)(C)C(C)(C)C)=C2)C=C1	4792.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C3O)=C2)C=C1	4788.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OS(=O)(=O)O)C1O	4979.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4874.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4963.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(O)C(OS(=O)(=O)O)C3O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4970.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4974.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)C3O[Si](C)(C)C(C)(C)C)=C2)C=C1	4913.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C3O)=C2)C=C1	4903.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2)C=C1	4919.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)C2O[Si](C)(C)C(C)(C)C)=C1	4904.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2O)=C1	4875.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4890.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)C1O	4915.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4871.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OS(=O)(=O)O)C1O[Si](C)(C)C(C)(C)C	4908.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O	4879.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)C1O	4925.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)C(O)C(OS(=O)(=O)O)C1O[Si](C)(C)C(C)(C)C	4919.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O	4910.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)C1O[Si](C)(C)C(C)(C)C	4910.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(3''-sulfoglucoside),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O	4892.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-Resveratrol 3-(3''-sulfoglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-05iu-9683400000-9d28b50043b4d3bb5df7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-Resveratrol 3-(3''-sulfoglucoside) GC-MS (3 TMS) - 70eV, Positive	splash10-00di-3844109000-97477cd232d6881c68f0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-Resveratrol 3-(3''-sulfoglucoside) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(3''-sulfoglucoside) 10V, Positive-QTOF	splash10-004i-1191500000-881e2de5430572a591dc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(3''-sulfoglucoside) 20V, Positive-QTOF	splash10-004i-0291000000-47ed2eda59bcd974ad85	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(3''-sulfoglucoside) 40V, Positive-QTOF	splash10-0201-4980000000-6fe1aa391ccce8b5e76b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(3''-sulfoglucoside) 10V, Negative-QTOF	splash10-016r-0080900000-52c53f98b06d2967482d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(3''-sulfoglucoside) 20V, Negative-QTOF	splash10-004i-1191100000-d57467be1220318f4cdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(3''-sulfoglucoside) 40V, Negative-QTOF	splash10-056r-2490000000-f3d7c5a484e6c6edbf71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(3''-sulfoglucoside) 10V, Positive-QTOF	splash10-00b9-0090500000-4f35fabb8d779072615f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(3''-sulfoglucoside) 20V, Positive-QTOF	splash10-004i-2590000000-d3da94a4f86c408a008f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(3''-sulfoglucoside) 40V, Positive-QTOF	splash10-056r-7970100000-0454bc998b443552054b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(3''-sulfoglucoside) 10V, Negative-QTOF	splash10-016r-0070900000-d0e41f69a81dbe569747	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(3''-sulfoglucoside) 20V, Negative-QTOF	splash10-004i-0190000000-a7e72cf5d3f5178d255a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(3''-sulfoglucoside) 40V, Negative-QTOF	splash10-004i-4590000000-0bbb8a3614593a93dd84	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016064

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752143

PDB ID

Not Available

ChEBI ID

173167

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (Z)-Resveratrol 3-(3''-sulfoglucoside) (HMDB0037078)

MOL for HMDB0037078 ((Z)-Resveratrol 3-(3''-sulfoglucoside))

3D MOL for HMDB0037078 ((Z)-Resveratrol 3-(3''-sulfoglucoside))

3D SDF for HMDB0037078 ((Z)-Resveratrol 3-(3''-sulfoglucoside))

3D-SDF for HMDB0037078 ((Z)-Resveratrol 3-(3''-sulfoglucoside))

PDB for HMDB0037078 ((Z)-Resveratrol 3-(3''-sulfoglucoside))

3D PDB for HMDB0037078 ((Z)-Resveratrol 3-(3''-sulfoglucoside))

SMILES for HMDB0037078 ((Z)-Resveratrol 3-(3''-sulfoglucoside))

INCHI for HMDB0037078 ((Z)-Resveratrol 3-(3''-sulfoglucoside))

Structure for HMDB0037078 ((Z)-Resveratrol 3-(3''-sulfoglucoside))

3D Structure for HMDB0037078 ((Z)-Resveratrol 3-(3''-sulfoglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra